6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine

C26H26N6OS — CID 70977092

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCCn3ccnc3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H26N6OS/c1-17(20-5-4-6-22(13-20)33-12-11-32-10-9-27-19(32)3)29-26-15-24(30-18(2)31-26)21-7-8-23-25(14-21)34-16-28-23/h4-10,13-17H,11-12H2,1-3H3,(H,29,30,31)
InChIKeyUQYOWUGDOIFLGR-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.82
Rot. Bonds8

About 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977092) has the molecular formula C26H26N6OS and a molecular weight of 470.60 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977092
Molecular FormulaC26H26N6OS
Molecular Weight470.60 g/mol
Exact Mass470.19
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCCn3ccnc3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H26N6OS/c1-17(20-5-4-6-22(13-20)33-12-11-32-10-9-27-19(32)3)29-26-15-24(30-18(2)31-26)21-7-8-23-25(14-21)34-16-28-23/h4-10,13-17H,11-12H2,1-3H3,(H,29,30,31)
InChIKeyUQYOWUGDOIFLGR-UHFFFAOYSA-N
XLogP5.82
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine (CID 70977092) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCCn3ccnc3C)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is UQYOWUGDOIFLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS/c1-17(20-5-4-6-22(13-20)33-12-11-32-10-9-27-19(32)3)29-26-15-24(30-18(2)31-26)21-7-8-23-25(14-21)34-16-28-23/h4-10,13-17H,11-12H2,1-3H3,(H,29,30,31).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 470.60 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).